CAS RN: 220901-72-4
3-fluoro-6-methoxy-2-methylbenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS220901-72-4
- Purity/Analytical Methods: >99.0%
220901-72-4 / 3-fluoro-6-methoxy-2-methylbenzoic acid
Basic Information
CAS
220901-72-4
Multi CAS
No
Molecular Formula
C9H9FO3
Molecular Weight
184.160000
Exact Mass
184.053572
SMILES
CC1=C(C=CC(=C1C(=O)O)OC)F
InChI
InChI=1S/C9H9FO3/c1-5-6(10)3-4-7(13-2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
SWHOVFGSZQZYIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.65
TPSA
46.53
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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